Nanomechanical modeling of a (100)[001] crack in a single crystal bcc iron cantilever beam

An atomistic model of a fully 3D, nano-sized, pre-cracked cantilever beam has been made and MD simulations have been performed to deflect the beam and initiate crack growth. The crucial process zone in front of the crack has been investigated with respect to linear elastic and elastic-plastic fracture mechanics and plastic deformation mechanisms such as dislocations and twinning. The effect of crack geometry and loading rate has been studied. Two crack geometries were compared, one atomically sharp and one blunted. The sharper crack was shown to lead to a cleaner crack extension on (110)-planes, while the rounded crack showed extension along the initial (100)-plane in accordance with experiments on micro-sized 3 wt% Si α -Fe cantilevers. The effect of strain rate was also investigated, and it was found that lower strain rate correlated better with experimental observations. However, the strain rate used is still several magnitudes higher than for experiments, limiting the usefulness of strain rate observations for predicting behavior in experiments. A brief post-deformation comparison between simulations and SEM-images of focused ion beam-fabricated micro-cantilevers was also done, showing possible signs of similar deformation mechanisms and dislocation systems between them. (paper)